Chemoinformaics analysis of alpha-Pinene-oxide


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 10
Exact Molecular Weight 152.12 nRing 4
Solubility: LogS -3.006 nHRing 1
Solubility: LogP 3.349 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 17.7873
QED 0.485
Synth 4.754
Natural Product Likeliness 3.117
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.32
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.544
MDCK 0.0000227
BBB 0.697
PPB 0.313389
VDSS 1.437
FU 0.755584
CYP1A2-inh 0.155
CYP1A2-sub 0.319
CYP2c19-inh 0.046
CYP2c19-sub 0.839
CYP2c9-inh 0.067
CYP2c9-sub 0.091
CYP2d6-inh 0.006
CYP2d6-sub 0.645
CYP3a4-inh 0.019
CYP3a4-sub 0.273
CL 18.306
T12 0.29
hERG 0.025
Ames 0.011
ROA 0.524
SkinSen 0.317
Carcinogencity 0.673
EI 0.983
Respiratory 0.973
NR-Aromatase 0.006
Antiviral No
Prediction 0.933577